USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 106 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 8 HIS : no HD1:sc= -0.415 X(o=-0.42,f=-0.14) USER MOD Single : A 16 TYR OH : rot 180:sc= -0.467 USER MOD Single : A 17 THR OG1 : rot -50:sc= 1.17 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 49 N ARG A 6 3.483 -2.709 -3.139 1.00 0.00 N ATOM 50 CA ARG A 6 2.136 -2.280 -3.496 1.00 0.00 C ATOM 51 C ARG A 6 1.633 -1.215 -2.528 1.00 0.00 C ATOM 52 O ARG A 6 1.314 -1.509 -1.376 1.00 0.00 O ATOM 53 CB ARG A 6 1.182 -3.475 -3.503 1.00 0.00 C ATOM 54 CG ARG A 6 -0.008 -3.295 -4.432 1.00 0.00 C ATOM 55 CD ARG A 6 -0.630 -4.629 -4.808 1.00 0.00 C ATOM 56 NE ARG A 6 -1.989 -4.474 -5.320 1.00 0.00 N ATOM 57 CZ ARG A 6 -2.277 -3.964 -6.516 1.00 0.00 C ATOM 58 NH1 ARG A 6 -1.305 -3.564 -7.326 1.00 0.00 N ATOM 59 NH2 ARG A 6 -3.541 -3.854 -6.901 1.00 0.00 N ATOM 0 HA ARG A 6 2.170 -1.849 -4.497 1.00 0.00 H new ATOM 0 HB2 ARG A 6 1.733 -4.368 -3.799 1.00 0.00 H new ATOM 0 HB3 ARG A 6 0.819 -3.646 -2.490 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -0.756 -2.667 -3.948 1.00 0.00 H new ATOM 0 HG3 ARG A 6 0.310 -2.774 -5.335 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -0.012 -5.118 -5.562 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -0.644 -5.282 -3.935 1.00 0.00 H new ATOM 0 HE ARG A 6 -2.763 -4.774 -4.727 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -0.331 -3.646 -7.034 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -1.532 -3.174 -8.241 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -4.291 -4.160 -6.281 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -3.763 -3.464 -7.817 1.00 0.00 H new ATOM 73 N ILE A 7 1.565 0.023 -3.002 1.00 0.00 N ATOM 74 CA ILE A 7 1.103 1.133 -2.179 1.00 0.00 C ATOM 75 C ILE A 7 -0.175 1.744 -2.747 1.00 0.00 C ATOM 76 O ILE A 7 -0.166 2.328 -3.831 1.00 0.00 O ATOM 77 CB ILE A 7 2.180 2.229 -2.063 1.00 0.00 C ATOM 78 CG1 ILE A 7 3.511 1.622 -1.613 1.00 0.00 C ATOM 79 CG2 ILE A 7 1.731 3.314 -1.097 1.00 0.00 C ATOM 80 CD1 ILE A 7 4.712 2.213 -2.318 1.00 0.00 C ATOM 0 H ILE A 7 1.824 0.283 -3.953 1.00 0.00 H new ATOM 0 HA ILE A 7 0.897 0.730 -1.187 1.00 0.00 H new ATOM 0 HB ILE A 7 2.323 2.682 -3.044 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.623 1.767 -0.538 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.489 0.547 -1.789 1.00 0.00 H new ATOM 0 HG21 ILE A 7 2.503 4.080 -1.026 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.806 3.763 -1.459 1.00 0.00 H new ATOM 0 HG23 ILE A 7 1.562 2.878 -0.113 1.00 0.00 H new ATOM 0 HD11 ILE A 7 5.621 1.737 -1.950 1.00 0.00 H new ATOM 0 HD12 ILE A 7 4.623 2.045 -3.391 1.00 0.00 H new ATOM 0 HD13 ILE A 7 4.759 3.284 -2.121 1.00 0.00 H new ATOM 92 N HIS A 8 -1.272 1.607 -2.008 1.00 0.00 N ATOM 93 CA HIS A 8 -2.556 2.149 -2.440 1.00 0.00 C ATOM 94 C HIS A 8 -3.417 2.535 -1.241 1.00 0.00 C ATOM 95 O HIS A 8 -3.624 1.735 -0.329 1.00 0.00 O ATOM 96 CB HIS A 8 -3.298 1.130 -3.308 1.00 0.00 C ATOM 97 CG HIS A 8 -3.559 -0.169 -2.613 1.00 0.00 C ATOM 98 ND1 HIS A 8 -4.828 -0.654 -2.375 1.00 0.00 N ATOM 99 CD2 HIS A 8 -2.706 -1.090 -2.102 1.00 0.00 C ATOM 100 CE1 HIS A 8 -4.743 -1.814 -1.749 1.00 0.00 C ATOM 101 NE2 HIS A 8 -3.467 -2.100 -1.571 1.00 0.00 N ATOM 0 H HIS A 8 -1.298 1.126 -1.109 1.00 0.00 H new ATOM 0 HA HIS A 8 -2.363 3.046 -3.029 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -4.248 1.559 -3.627 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -2.715 0.940 -4.209 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -1.627 -1.038 -2.111 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -5.577 -2.425 -1.436 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -3.105 -2.936 -1.113 1.00 0.00 H new ATOM 110 N ILE A 9 -3.914 3.769 -1.249 1.00 0.00 N ATOM 111 CA ILE A 9 -4.750 4.265 -0.163 1.00 0.00 C ATOM 112 C ILE A 9 -6.129 4.676 -0.672 1.00 0.00 C ATOM 113 O ILE A 9 -6.260 5.229 -1.764 1.00 0.00 O ATOM 114 CB ILE A 9 -4.095 5.466 0.546 1.00 0.00 C ATOM 115 CG1 ILE A 9 -2.665 5.122 0.963 1.00 0.00 C ATOM 116 CG2 ILE A 9 -4.918 5.885 1.755 1.00 0.00 C ATOM 117 CD1 ILE A 9 -1.674 5.170 -0.180 1.00 0.00 C ATOM 0 H ILE A 9 -3.751 4.443 -1.997 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.860 3.448 0.550 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.060 6.303 -0.151 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -2.345 5.816 1.740 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.653 4.124 1.402 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.441 6.734 2.243 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.920 6.168 1.433 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.984 5.053 2.456 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -0.680 4.915 0.189 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -1.970 4.456 -0.948 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -1.657 6.174 -0.605 1.00 0.00 H new ATOM 129 N GLY A 10 -7.156 4.402 0.128 1.00 0.00 N ATOM 130 CA GLY A 10 -8.512 4.747 -0.256 1.00 0.00 C ATOM 131 C GLY A 10 -9.261 5.469 0.852 1.00 0.00 C ATOM 132 O GLY A 10 -8.772 6.468 1.378 1.00 0.00 O ATOM 0 H GLY A 10 -7.072 3.946 1.037 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.486 5.378 -1.144 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.053 3.840 -0.525 1.00 0.00 H new ATOM 136 N PRO A 11 -10.462 4.990 1.229 1.00 0.00 N ATOM 137 CA PRO A 11 -11.266 5.602 2.269 1.00 0.00 C ATOM 138 C PRO A 11 -11.093 4.930 3.629 1.00 0.00 C ATOM 139 O PRO A 11 -11.781 3.959 3.943 1.00 0.00 O ATOM 140 CB PRO A 11 -12.682 5.386 1.743 1.00 0.00 C ATOM 141 CG PRO A 11 -12.616 4.128 0.924 1.00 0.00 C ATOM 142 CD PRO A 11 -11.154 3.823 0.670 1.00 0.00 C ATOM 0 HA PRO A 11 -10.996 6.643 2.447 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -13.394 5.285 2.562 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -13.010 6.232 1.138 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -13.093 3.302 1.451 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -13.150 4.256 -0.018 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -10.845 2.900 1.160 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -10.947 3.704 -0.394 1.00 0.00 H new ATOM 150 N GLY A 12 -10.178 5.459 4.434 1.00 0.00 N ATOM 151 CA GLY A 12 -9.939 4.904 5.753 1.00 0.00 C ATOM 152 C GLY A 12 -9.540 3.441 5.713 1.00 0.00 C ATOM 153 O GLY A 12 -10.183 2.599 6.339 1.00 0.00 O ATOM 0 H GLY A 12 -9.597 6.263 4.196 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -9.153 5.477 6.246 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -10.840 5.014 6.357 1.00 0.00 H new ATOM 157 N ARG A 13 -8.472 3.141 4.982 1.00 0.00 N ATOM 158 CA ARG A 13 -7.983 1.770 4.871 1.00 0.00 C ATOM 159 C ARG A 13 -6.542 1.751 4.364 1.00 0.00 C ATOM 160 O ARG A 13 -6.218 1.053 3.403 1.00 0.00 O ATOM 161 CB ARG A 13 -8.882 0.941 3.946 1.00 0.00 C ATOM 162 CG ARG A 13 -9.617 1.763 2.900 1.00 0.00 C ATOM 163 CD ARG A 13 -8.658 2.362 1.886 1.00 0.00 C ATOM 164 NE ARG A 13 -8.833 1.774 0.557 1.00 0.00 N ATOM 165 CZ ARG A 13 -7.831 1.478 -0.269 1.00 0.00 C ATOM 166 NH1 ARG A 13 -6.571 1.707 0.083 1.00 0.00 N ATOM 167 NH2 ARG A 13 -8.092 0.949 -1.457 1.00 0.00 N ATOM 0 H ARG A 13 -7.929 3.827 4.458 1.00 0.00 H new ATOM 0 HA ARG A 13 -8.008 1.323 5.865 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -8.273 0.190 3.442 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -9.613 0.405 4.551 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -10.344 1.134 2.387 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -10.175 2.561 3.390 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -8.815 3.439 1.830 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -7.632 2.206 2.220 1.00 0.00 H new ATOM 0 HE ARG A 13 -9.784 1.578 0.243 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.362 2.114 0.995 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -5.812 1.476 -0.558 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -9.057 0.770 -1.735 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -7.328 0.721 -2.093 1.00 0.00 H new ATOM 181 N ALA A 14 -5.684 2.530 5.019 1.00 0.00 N ATOM 182 CA ALA A 14 -4.274 2.618 4.644 1.00 0.00 C ATOM 183 C ALA A 14 -3.682 1.245 4.333 1.00 0.00 C ATOM 184 O ALA A 14 -3.784 0.317 5.134 1.00 0.00 O ATOM 185 CB ALA A 14 -3.479 3.294 5.749 1.00 0.00 C ATOM 0 H ALA A 14 -5.942 3.112 5.816 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.211 3.217 3.736 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.430 3.354 5.458 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.868 4.299 5.914 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.568 2.715 6.668 1.00 0.00 H new ATOM 191 N PHE A 15 -3.063 1.130 3.164 1.00 0.00 N ATOM 192 CA PHE A 15 -2.449 -0.123 2.741 1.00 0.00 C ATOM 193 C PHE A 15 -1.094 0.136 2.088 1.00 0.00 C ATOM 194 O PHE A 15 -0.880 -0.195 0.921 1.00 0.00 O ATOM 195 CB PHE A 15 -3.370 -0.865 1.770 1.00 0.00 C ATOM 196 CG PHE A 15 -4.617 -1.399 2.415 1.00 0.00 C ATOM 197 CD1 PHE A 15 -4.548 -2.107 3.605 1.00 0.00 C ATOM 198 CD2 PHE A 15 -5.857 -1.192 1.834 1.00 0.00 C ATOM 199 CE1 PHE A 15 -5.693 -2.599 4.202 1.00 0.00 C ATOM 200 CE2 PHE A 15 -7.007 -1.682 2.426 1.00 0.00 C ATOM 201 CZ PHE A 15 -6.924 -2.386 3.612 1.00 0.00 C ATOM 0 H PHE A 15 -2.973 1.891 2.491 1.00 0.00 H new ATOM 0 HA PHE A 15 -2.295 -0.745 3.623 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -3.650 -0.191 0.960 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.820 -1.692 1.321 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -3.588 -2.276 4.071 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -5.927 -0.641 0.908 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -5.626 -3.149 5.129 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -7.968 -1.515 1.962 1.00 0.00 H new ATOM 0 HZ PHE A 15 -7.820 -2.769 4.077 1.00 0.00 H new ATOM 211 N TYR A 16 -0.184 0.734 2.849 1.00 0.00 N ATOM 212 CA TYR A 16 1.151 1.044 2.351 1.00 0.00 C ATOM 213 C TYR A 16 2.108 -0.117 2.609 1.00 0.00 C ATOM 214 O TYR A 16 2.645 -0.259 3.708 1.00 0.00 O ATOM 215 CB TYR A 16 1.672 2.327 3.010 1.00 0.00 C ATOM 216 CG TYR A 16 3.150 2.583 2.796 1.00 0.00 C ATOM 217 CD1 TYR A 16 4.098 2.062 3.667 1.00 0.00 C ATOM 218 CD2 TYR A 16 3.594 3.346 1.724 1.00 0.00 C ATOM 219 CE1 TYR A 16 5.447 2.295 3.477 1.00 0.00 C ATOM 220 CE2 TYR A 16 4.941 3.583 1.526 1.00 0.00 C ATOM 221 CZ TYR A 16 5.863 3.055 2.405 1.00 0.00 C ATOM 222 OH TYR A 16 7.205 3.288 2.210 1.00 0.00 O ATOM 0 H TYR A 16 -0.347 1.014 3.816 1.00 0.00 H new ATOM 0 HA TYR A 16 1.092 1.200 1.274 1.00 0.00 H new ATOM 0 HB2 TYR A 16 1.108 3.175 2.622 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.475 2.277 4.081 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.776 1.465 4.507 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.875 3.761 1.034 1.00 0.00 H new ATOM 0 HE1 TYR A 16 6.171 1.884 4.165 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.270 4.179 0.687 1.00 0.00 H new ATOM 0 HH TYR A 16 7.328 3.840 1.410 1.00 0.00 H new ATOM 232 N THR A 17 2.317 -0.942 1.589 1.00 0.00 N ATOM 233 CA THR A 17 3.211 -2.088 1.702 1.00 0.00 C ATOM 234 C THR A 17 4.455 -1.887 0.845 1.00 0.00 C ATOM 235 O THR A 17 4.360 -1.509 -0.323 1.00 0.00 O ATOM 236 CB THR A 17 2.491 -3.371 1.285 1.00 0.00 C ATOM 237 OG1 THR A 17 2.324 -3.420 -0.121 1.00 0.00 O ATOM 238 CG2 THR A 17 1.122 -3.521 1.916 1.00 0.00 C ATOM 0 H THR A 17 1.879 -0.838 0.674 1.00 0.00 H new ATOM 0 HA THR A 17 3.517 -2.178 2.744 1.00 0.00 H new ATOM 0 HB THR A 17 3.126 -4.185 1.635 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.929 -2.579 -0.433 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.666 -4.452 1.579 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.222 -3.538 3.001 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.492 -2.681 1.623 1.00 0.00 H new ATOM 246 N THR A 18 5.620 -2.135 1.434 1.00 0.00 N ATOM 247 CA THR A 18 6.886 -1.978 0.728 1.00 0.00 C ATOM 248 C THR A 18 7.626 -3.310 0.634 1.00 0.00 C ATOM 249 O THR A 18 7.044 -4.371 0.865 1.00 0.00 O ATOM 250 CB THR A 18 7.758 -0.943 1.438 1.00 0.00 C ATOM 251 OG1 THR A 18 8.312 -1.482 2.625 1.00 0.00 O ATOM 252 CG2 THR A 18 7.007 0.316 1.811 1.00 0.00 C ATOM 0 H THR A 18 5.713 -2.446 2.401 1.00 0.00 H new ATOM 0 HA THR A 18 6.673 -1.633 -0.284 1.00 0.00 H new ATOM 0 HB THR A 18 8.538 -0.683 0.722 1.00 0.00 H new ATOM 0 HG1 THR A 18 8.868 -0.805 3.064 1.00 0.00 H new ATOM 0 HG21 THR A 18 7.684 1.009 2.311 1.00 0.00 H new ATOM 0 HG22 THR A 18 6.610 0.784 0.910 1.00 0.00 H new ATOM 0 HG23 THR A 18 6.185 0.064 2.481 1.00 0.00 H new